1 to 7 of 7 Results
Apr 11, 2024
Finkbeiner, Jan; Tovey, Samuel; Holm, Christian, 2024, "Replication Data for: Generating Minimal Training Sets for Machine Learned Potentials", https://doi.org/10.18419/darus-4099, DaRUS, V1
Data and scripts for replicating results and the investigation presented in the paper. This includes the dft parameters for generating training data, all training and data selection scripts for the neural networks, scripts for running and analysing the production simulations with... |
Sep 7, 2023
Koppenhöfer, Simon, 2023, "Supplementary videos for "Task oriented algorithms for intelligent self propelled micro-agents"", https://doi.org/10.18419/darus-3695, DaRUS, V1
The presented videos visualize chosen aspects of 2D simulations with controlled active propelled agents. Some simulations concern agents that find a point (in maze), rotate a rod, rotate rods arranged in a lattice |
Aug 24, 2023
Tovey, Samuel; Krippendorf, Sven; Nikolaou, Konstantin; Holm, Christian, 2023, "Scripts and Data for "Towards a phenomenological understanding of neural networks: data"", https://doi.org/10.18419/darus-3691, DaRUS, V1
Data and scripts to reproduce the plots in the paper. Data is separated into two directories: Surfaces: All data for rebuilding the surfaces rnd-plots: Data to reproduce the rnd plots The scripts, once run, will produce the plots in the paper. |
Jun 29, 2023
Beyer, David; Holm, Christian, 2023, "Scripts and Data for "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase"", https://doi.org/10.18419/darus-3255, DaRUS, V1
Simulation scripts, simulation data and plotting scripts for the paper "A Generalized Grand-Reaction-Method for Modelling the Exchange of Weak (Polyprotic) Acids between a Solution and a Weak Polyelectrolyte Phase". More information can be found in README.md. Some of the subdirec... |
Mar 13, 2023
Gravelle, Simon; Beyer, David; Brito, Mariano E.; Schlaich, Alexander; Holm, Christian, 2023, "Scripts for "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations"", https://doi.org/10.18419/darus-3313, DaRUS, V1
Simulations and data analysis scripts for the publication "Assessing the validity of NMR relaxation rates obtained from coarse-grained simulations". The dataset contains two types of simulation scripts: all-atom simulation (GROMACS) and coarse-grained simulations (ESPRESSO). In b... |
Beyer, David; Košovan, Peter; Holm, Christian, 2022, "Electronic Supporting Information and Data for: Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks", https://doi.org/10.18419/darus-2277, DaRUS, V2
Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks". In this work we use coarse-grained computer simulations to investi... |
Landsgesell, Jonas; Beyer, David; Hebbeker, Pascal; Košovan, Peter; Holm, Christian, 2022, "Electronic Supporting Information and Data for: The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution", https://doi.org/10.18419/darus-2237, DaRUS, V1, UNF:6:WWoVw/rOePmKZuTyIQul0A== [fileUNF]
Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution". In this work, we investigate the swelling properties of weak (pH-resp... |
